Size-Extensive Molecular Machine Learning with Global Representations.
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https://figshare.com/articles/dataset/Size-Extensive_Molecular_Machine_Learning_with_Global_Representations_/23294765/1
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资源简介：
Original data of Jung H, Stocker S, Kunkel C, Oberhofer H, Han B, Reuter K, Margraf JT. Size‐Extensive Molecular Machine Learning with Global Representations. ChemSystemsChem. 2020 Jul;2(4):e1900052. doi.org/10.1002/syst.201900052<br> <br> "qm9_light_molecules.xyz" has been used for 4-fold cross validation within small molecules (Table 1) "qm9_heavy_9_2000ea.xyz" has been used for prediction of rather larger molecules (Figure 3) "OE_qm9_same_elements_32467.xyz" has been used for prediciton of large molecules is OE62 dataset. (Figure 4) <br> second entry of comment line in xyz file indicates atomization energy of molecule in kcal/mol
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figshare
创建时间：
2023-06-06
